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Improve AWH bias sharing documentation
[alexxy/gromacs.git]
/
docs
/
user-guide
/
mdp-options.rst
2021-10-21
Berk Hess
Improve AWH bias sharing documentation
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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2021-10-05
Sebastian Kehl
Update documentation with changed sc-gapsys parameter...
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2021-10-05
Sebastian Kehl
Update user-guide and reference manual.
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2021-09-29
Dmitry Morozov
Activate QMMM MDModule
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2021-09-27
Berk Hess
Use term "collective variable" in manual
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-04-13
Berk Hess
Implement dynamic pair search for EM
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
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2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-27
Pascal Merz
Remove constant acceleration groups
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2021-01-19
Berk Hess
Change default MTS force group selection
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-15
Mark Abraham
Update deprecation statuses
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-05
Berk Hess
Disable MTS with SD integrator
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-09
Berk Hess
Add MTS support for pull and AWH
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-28
Giovanni Bussi
Fixed incorrect enum
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2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
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2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt4
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2020-03-04
Paul Bauer
Merge "Merge branch release-2020 into master"
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-23
Magnus Lundborg
Minor cosmetic improvements in AWH
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2020-01-02
M. Eric Irrgang
Use `todo` Sphinx directive more.
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-26
M. Eric Irrgang
Clean up Sphinx interpreted text in the default role.
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2019-12-11
Artem Zhmurov
Clarify what setting zero to some output mdp options...
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2019-11-30
Paul Bauer
Merge origin/release-2020 into master
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2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Christian Blau
Stochastic dynamics - document that nsttcouple is ignored
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2019-11-06
Berk Hess
Deprecated sc-r-power=48
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2019-11-03
M. Eric Irrgang
Fix typos.
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-18
Christian Blau
Manual entry and .mdp option for adaptive force scaling
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-18
Christian Blau
Add mdp option documentation for density fitting.
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-16
Berk Hess
Remove cut-off schemes from manual
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-20
Mark Abraham
Use potential-shift as default modifier
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-28
Berk Hess
Removed generalized reaction-field
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
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2019-05-14
Berk Hess
Correct user guide postion restraint virial
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2019-05-03
Berk Hess
Removed non-existent AWH mdp option
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2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-23
Roland Schulz
Merge release-2019 into master
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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-07
Paul Bauer
Reuse Sphinx environment again
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-18
Szilárd Páll
Merge release-2019 branch into master
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-11
Berk Hess
Document mdrun mdp option modification
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-16
Roland Schulz
Merge release-2019 into master
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2018-10-26
Mark Abraham
Merge "Merge branch release-2018 into release-2019...
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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biod.pnpi.spb.ru / alexxy / gromacs.git / history